REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h1k_1_J DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.579 177.584 -0.008 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 5 L N 0.833 122.051 121.223 -0.008 0.000 2.046 5 L HA -0.154 4.186 4.340 0.000 0.000 0.208 5 L C 2.384 179.234 176.870 -0.032 0.000 1.077 5 L CA 1.563 56.391 54.840 -0.021 0.000 0.747 5 L CB -0.502 41.551 42.059 -0.009 0.000 0.896 5 L HN 0.730 nan 8.230 nan 0.000 0.432 6 L N -0.394 120.827 121.223 -0.003 0.000 2.042 6 L HA -0.242 4.098 4.340 0.000 0.000 0.210 6 L C 2.862 179.740 176.870 0.012 0.000 1.076 6 L CA 1.325 56.174 54.840 0.015 0.000 0.749 6 L CB -0.488 41.595 42.059 0.040 0.000 0.893 6 L HN 0.244 nan 8.230 nan 0.000 0.432 7 R N 0.119 120.624 120.500 0.009 0.000 2.092 7 R HA -0.197 4.143 4.340 0.000 0.000 0.226 7 R C 2.393 178.706 176.300 0.022 0.000 1.140 7 R CA 1.757 57.872 56.100 0.025 0.000 0.910 7 R CB -0.336 29.969 30.300 0.009 0.000 0.822 7 R HN 0.247 nan 8.270 nan 0.000 0.433 8 Q N -0.550 119.240 119.800 -0.016 0.000 2.156 8 Q HA -0.294 4.046 4.340 0.000 0.000 0.211 8 Q C 2.023 177.954 176.000 -0.115 0.000 0.995 8 Q CA 2.213 57.989 55.803 -0.045 0.000 0.877 8 Q CB -0.275 28.435 28.738 -0.047 0.000 0.920 8 Q HN 0.518 nan 8.270 nan 0.000 0.416 9 A N 0.095 122.801 122.820 -0.190 0.000 1.845 9 A HA -0.235 4.085 4.320 0.000 0.000 0.215 9 A C 1.856 179.111 177.584 -0.548 0.000 1.195 9 A CA 1.523 53.281 52.037 -0.466 0.000 0.616 9 A CB -1.181 17.449 19.000 -0.616 0.000 0.832 9 A HN 0.578 nan 8.150 nan 0.000 0.443 10 Y N 1.171 121.230 120.300 -0.402 0.000 2.365 10 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 10 Y C 2.506 178.361 175.900 -0.076 0.000 1.162 10 Y CA 1.583 59.588 58.100 -0.159 0.000 1.260 10 Y CB -0.084 38.373 38.460 -0.004 0.000 0.976 10 Y HN 0.300 nan 8.280 nan 0.000 0.548 11 S N -0.407 115.259 115.700 -0.057 0.000 2.339 11 S HA 0.049 4.519 4.470 0.000 0.000 0.213 11 S C 2.169 176.702 174.600 -0.112 0.000 1.033 11 S CA 0.762 58.931 58.200 -0.052 0.000 0.950 11 S CB -0.576 62.638 63.200 0.023 0.000 0.893 11 S HN 0.551 nan 8.310 nan 0.000 0.492 12 A N 0.654 123.407 122.820 -0.111 0.000 2.016 12 A HA 0.254 4.574 4.320 0.000 0.000 0.217 12 A C 1.821 179.348 177.584 -0.095 0.000 1.162 12 A CA 0.757 52.741 52.037 -0.089 0.000 0.662 12 A CB -0.327 18.628 19.000 -0.075 0.000 0.812 12 A HN 0.393 nan 8.150 nan 0.000 0.450 13 L N -2.445 118.676 121.223 -0.171 0.000 2.639 13 L HA 0.215 4.555 4.340 0.000 0.000 0.183 13 L C 1.921 178.879 176.870 0.146 0.000 1.308 13 L CA 0.278 55.069 54.840 -0.081 0.000 0.875 13 L CB -0.989 40.926 42.059 -0.241 0.000 1.189 13 L HN 0.345 nan 8.230 nan 0.000 0.523 14 F N 0.403 120.332 119.950 -0.035 0.000 2.664 14 F HA -0.100 4.427 4.527 0.000 0.000 0.297 14 F C 2.393 178.104 175.800 -0.149 0.000 1.164 14 F CA -0.320 57.734 58.000 0.090 0.000 1.472 14 F CB -0.401 38.674 39.000 0.125 0.000 1.108 14 F HN 0.167 nan 8.300 nan 0.000 0.596 15 R N 1.709 122.112 120.500 -0.161 0.000 2.094 15 R HA 0.029 4.369 4.340 0.000 0.000 0.214 15 R C 0.474 176.719 176.300 -0.093 0.000 1.174 15 R CA 0.866 56.777 56.100 -0.314 0.000 0.919 15 R CB -0.294 29.839 30.300 -0.279 0.000 0.795 15 R HN 0.028 nan 8.270 nan 0.000 0.465 16 R N 0.766 121.246 120.500 -0.033 0.000 2.449 16 R HA 0.054 4.394 4.340 0.000 0.000 0.296 16 R C 0.721 177.048 176.300 0.045 0.000 1.047 16 R CA 0.546 56.646 56.100 0.001 0.000 1.018 16 R CB 0.441 30.746 30.300 0.007 0.000 0.962 16 R HN 0.396 nan 8.270 nan 0.000 0.428 17 T N 0.574 115.130 114.554 0.003 0.000 3.026 17 T HA -0.197 4.153 4.350 0.000 0.000 0.271 17 T C 1.776 176.519 174.700 0.072 0.000 1.149 17 T CA 1.658 63.751 62.100 -0.012 0.000 1.088 17 T CB -0.109 68.712 68.868 -0.077 0.000 0.857 17 T HN 0.743 nan 8.240 nan 0.000 0.551 18 S N 1.859 117.600 115.700 0.069 0.000 2.355 18 S HA -0.111 4.359 4.470 0.000 0.000 0.216 18 S C 2.385 177.043 174.600 0.097 0.000 1.037 18 S CA 1.111 59.353 58.200 0.070 0.000 0.955 18 S CB -1.146 62.077 63.200 0.038 0.000 0.877 18 S HN 0.597 nan 8.310 nan 0.000 0.488 19 T N -0.420 114.187 114.554 0.088 0.000 2.881 19 T HA -0.065 4.285 4.350 0.000 0.000 0.270 19 T C 1.450 176.227 174.700 0.129 0.000 1.068 19 T CA 1.089 63.236 62.100 0.079 0.000 1.131 19 T CB -0.937 67.960 68.868 0.049 0.000 0.871 19 T HN 0.322 nan 8.240 nan 0.000 0.479 20 F N 3.020 122.990 119.950 0.033 0.000 2.010 20 F HA 0.046 4.573 4.527 0.000 0.000 0.296 20 F C 2.739 178.552 175.800 0.022 0.000 1.146 20 F CA 1.482 59.515 58.000 0.055 0.000 1.181 20 F CB -1.145 37.863 39.000 0.013 0.000 0.965 20 F HN 0.244 nan 8.300 nan 0.000 0.480 21 A N 0.896 123.955 122.820 0.399 0.000 1.884 21 A HA -0.296 4.024 4.320 0.000 0.000 0.219 21 A C 2.326 179.943 177.584 0.055 0.000 1.197 21 A CA 2.209 54.377 52.037 0.220 0.000 0.637 21 A CB -1.646 17.456 19.000 0.169 0.000 0.827 21 A HN 0.681 nan 8.150 nan 0.000 0.450 22 L N -0.754 120.501 121.223 0.053 0.000 2.137 22 L HA -0.223 4.117 4.340 0.000 0.000 0.213 22 L C 2.489 179.352 176.870 -0.013 0.000 1.085 22 L CA 2.372 57.224 54.840 0.020 0.000 0.760 22 L CB -0.438 41.637 42.059 0.026 0.000 0.893 22 L HN 0.454 nan 8.230 nan 0.000 0.434 23 T N -0.906 113.621 114.554 -0.046 0.000 2.698 23 T HA -0.150 4.200 4.350 0.000 0.000 0.260 23 T C 1.899 176.533 174.700 -0.108 0.000 1.044 23 T CA 1.595 63.649 62.100 -0.077 0.000 1.149 23 T CB -0.310 68.497 68.868 -0.101 0.000 0.864 23 T HN 0.228 nan 8.240 nan 0.000 0.419 24 V N 1.714 121.512 119.914 -0.194 0.000 2.250 24 V HA -0.229 3.891 4.120 0.000 0.000 0.253 24 V C 2.588 178.637 176.094 -0.075 0.000 1.065 24 V CA 1.722 63.922 62.300 -0.166 0.000 1.039 24 V CB -1.240 30.493 31.823 -0.151 0.000 0.647 24 V HN 0.293 nan 8.190 nan 0.000 0.446 25 V N -0.313 119.577 119.914 -0.040 0.000 2.221 25 V HA -0.316 3.804 4.120 0.000 0.000 0.244 25 V C 2.345 178.436 176.094 -0.005 0.000 1.043 25 V CA 2.460 64.752 62.300 -0.013 0.000 0.996 25 V CB -0.825 30.998 31.823 -0.000 0.000 0.636 25 V HN 0.516 nan 8.190 nan 0.000 0.454 26 L N 1.050 122.271 121.223 -0.003 0.000 1.997 26 L HA -0.168 4.172 4.340 0.000 0.000 0.216 26 L C 2.346 179.226 176.870 0.017 0.000 1.074 26 L CA 2.733 57.577 54.840 0.008 0.000 0.763 26 L CB -1.409 40.653 42.059 0.005 0.000 0.890 26 L HN 0.372 nan 8.230 nan 0.000 0.434 27 G N -1.215 107.586 108.800 0.001 0.000 2.529 27 G HA2 -0.373 3.587 3.960 0.000 0.000 0.219 27 G HA3 -0.373 3.587 3.960 0.000 0.000 0.219 27 G C 1.618 176.550 174.900 0.053 0.000 1.177 27 G CA 1.433 46.542 45.100 0.015 0.000 0.773 27 G HN 0.734 nan 8.290 nan 0.000 0.573 28 A N -0.097 122.735 122.820 0.020 0.000 1.892 28 A HA -0.020 4.300 4.320 0.000 0.000 0.218 28 A C 2.644 180.304 177.584 0.126 0.000 1.188 28 A CA 2.139 54.210 52.037 0.058 0.000 0.631 28 A CB -0.897 18.103 19.000 -0.001 0.000 0.822 28 A HN 0.350 nan 8.150 nan 0.000 0.447 29 V N 0.173 120.132 119.914 0.076 0.000 2.231 29 V HA -0.354 3.766 4.120 0.000 0.000 0.250 29 V C 2.630 178.776 176.094 0.086 0.000 1.058 29 V CA 2.409 64.751 62.300 0.070 0.000 1.022 29 V CB -0.821 31.028 31.823 0.043 0.000 0.640 29 V HN 0.622 nan 8.190 nan 0.000 0.445 30 L N -1.503 119.773 121.223 0.088 0.000 1.989 30 L HA -0.221 4.119 4.340 0.000 0.000 0.211 30 L C 2.361 179.298 176.870 0.111 0.000 1.071 30 L CA 2.102 56.992 54.840 0.084 0.000 0.749 30 L CB -0.824 41.283 42.059 0.080 0.000 0.890 30 L HN 0.349 nan 8.230 nan 0.000 0.431 31 F N 0.980 120.946 119.950 0.026 0.000 2.043 31 F HA -0.310 4.217 4.527 0.000 0.000 0.297 31 F C 2.600 178.453 175.800 0.088 0.000 1.121 31 F CA 2.216 60.241 58.000 0.041 0.000 1.199 31 F CB -0.316 38.675 39.000 -0.016 0.000 0.968 31 F HN 0.125 nan 8.300 nan 0.000 0.478 32 E N 0.278 120.581 120.200 0.172 0.000 2.007 32 E HA -0.356 3.994 4.350 0.000 0.000 0.203 32 E C 2.526 179.139 176.600 0.023 0.000 1.020 32 E CA 1.623 58.083 56.400 0.099 0.000 0.845 32 E CB -0.541 29.234 29.700 0.124 0.000 0.779 32 E HN 0.360 nan 8.360 nan 0.000 0.466 33 R N -0.304 120.215 120.500 0.032 0.000 2.208 33 R HA -0.259 4.081 4.340 0.000 0.000 0.262 33 R C 1.705 177.992 176.300 -0.022 0.000 1.166 33 R CA 1.953 58.059 56.100 0.010 0.000 0.987 33 R CB -0.280 30.030 30.300 0.017 0.000 0.887 33 R HN 0.278 nan 8.270 nan 0.000 0.459 34 A N -1.348 121.441 122.820 -0.052 0.000 2.343 34 A HA 0.099 4.419 4.320 0.000 0.000 0.223 34 A C 1.371 178.871 177.584 -0.141 0.000 1.214 34 A CA -0.357 51.632 52.037 -0.081 0.000 0.900 34 A CB -0.105 18.862 19.000 -0.056 0.000 0.942 34 A HN 0.469 nan 8.150 nan 0.000 0.507 35 F N 0.932 120.638 119.950 -0.407 0.000 2.219 35 F HA -0.009 4.518 4.527 0.000 0.000 0.294 35 F C 1.625 177.280 175.800 -0.243 0.000 1.086 35 F CA 1.498 59.198 58.000 -0.500 0.000 1.330 35 F CB 0.112 38.535 39.000 -0.962 0.000 1.047 35 F HN 0.174 nan 8.300 nan 0.000 0.495 36 D N 0.495 120.816 120.400 -0.130 0.000 2.087 36 D HA -0.220 4.420 4.640 0.000 0.000 0.192 36 D C 2.162 178.339 176.300 -0.204 0.000 0.993 36 D CA 1.565 55.469 54.000 -0.161 0.000 0.828 36 D CB -0.687 40.105 40.800 -0.013 0.000 0.968 36 D HN 0.438 nan 8.370 nan 0.000 0.448 37 Q N 0.258 119.978 119.800 -0.132 0.000 2.028 37 Q HA -0.208 4.132 4.340 0.000 0.000 0.213 37 Q C 2.316 178.233 176.000 -0.137 0.000 1.017 37 Q CA 1.909 57.650 55.803 -0.104 0.000 0.875 37 Q CB -0.699 27.992 28.738 -0.077 0.000 0.962 37 Q HN 0.333 nan 8.270 nan 0.000 0.413 38 G N 0.454 109.144 108.800 -0.184 0.000 2.553 38 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 38 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 38 G C 1.491 176.262 174.900 -0.215 0.000 1.195 38 G CA 1.638 46.627 45.100 -0.185 0.000 0.779 38 G HN 0.503 nan 8.290 nan 0.000 0.577 39 A N 0.996 123.574 122.820 -0.402 0.000 1.859 39 A HA -0.141 4.179 4.320 0.000 0.000 0.217 39 A C 2.139 179.653 177.584 -0.115 0.000 1.198 39 A CA 2.274 54.100 52.037 -0.352 0.000 0.629 39 A CB -0.764 17.863 19.000 -0.622 0.000 0.830 39 A HN 0.334 nan 8.150 nan 0.000 0.446 40 D N -0.073 120.266 120.400 -0.102 0.000 2.106 40 D HA -0.171 4.469 4.640 0.000 0.000 0.191 40 D C 2.307 178.658 176.300 0.086 0.000 0.997 40 D CA 1.821 55.836 54.000 0.025 0.000 0.834 40 D CB -0.591 40.209 40.800 -0.001 0.000 0.956 40 D HN 0.432 nan 8.370 nan 0.000 0.448 41 A N 1.137 123.966 122.820 0.014 0.000 1.873 41 A HA -0.207 4.113 4.320 0.000 0.000 0.218 41 A C 2.477 180.102 177.584 0.069 0.000 1.193 41 A CA 1.339 53.389 52.037 0.023 0.000 0.629 41 A CB -0.907 18.078 19.000 -0.024 0.000 0.826 41 A HN 0.228 nan 8.150 nan 0.000 0.447 42 I N -1.949 118.655 120.570 0.057 0.000 2.118 42 I HA -0.279 3.891 4.170 0.000 0.000 0.241 42 I C 2.393 178.596 176.117 0.145 0.000 1.070 42 I CA 1.987 63.347 61.300 0.099 0.000 1.327 42 I CB -0.464 37.570 38.000 0.056 0.000 1.034 42 I HN 0.464 nan 8.210 nan 0.000 0.405 43 F N 2.086 122.040 119.950 0.007 0.000 2.065 43 F HA -0.273 4.254 4.527 0.000 0.000 0.298 43 F C 2.494 178.326 175.800 0.053 0.000 1.112 43 F CA 1.954 59.964 58.000 0.017 0.000 1.212 43 F CB -0.489 38.512 39.000 0.001 0.000 0.975 43 F HN 0.091 nan 8.300 nan 0.000 0.476 44 E N -1.005 119.198 120.200 0.006 0.000 2.049 44 E HA -0.338 4.012 4.350 0.000 0.000 0.198 44 E C 2.287 178.882 176.600 -0.007 0.000 1.007 44 E CA 1.633 58.009 56.400 -0.039 0.000 0.809 44 E CB -0.873 28.896 29.700 0.114 0.000 0.749 44 E HN 0.667 nan 8.360 nan 0.000 0.450 45 H N 0.843 119.880 119.070 -0.054 0.000 2.321 45 H HA -0.138 4.418 4.556 0.000 0.000 0.295 45 H C 2.131 177.395 175.328 -0.107 0.000 1.102 45 H CA 1.087 57.105 56.048 -0.051 0.000 1.266 45 H CB -0.015 29.730 29.762 -0.028 0.000 1.363 45 H HN 0.095 nan 8.280 nan 0.000 0.492 46 L N 0.567 121.686 121.223 -0.173 0.000 2.549 46 L HA -0.087 4.253 4.340 0.000 0.000 0.229 46 L C 0.450 177.153 176.870 -0.278 0.000 1.158 46 L CA 0.472 55.154 54.840 -0.262 0.000 0.842 46 L CB -0.019 41.924 42.059 -0.192 0.000 0.952 46 L HN 0.323 nan 8.230 nan 0.000 0.452 47 N N -0.266 118.256 118.700 -0.296 0.000 2.610 47 N HA 0.076 4.816 4.740 0.000 0.000 0.307 47 N C -0.444 174.910 175.510 -0.260 0.000 1.813 47 N CA -0.092 52.788 53.050 -0.284 0.000 0.901 47 N CB 0.667 38.917 38.487 -0.396 0.000 1.354 47 N HN 0.069 nan 8.380 nan 0.000 0.491 48 E N 0.226 120.282 120.200 -0.241 0.000 2.415 48 E HA 0.094 4.444 4.350 0.000 0.000 0.260 48 E C 1.123 177.410 176.600 -0.521 0.000 1.016 48 E CA 0.482 56.677 56.400 -0.342 0.000 0.924 48 E CB 0.481 30.102 29.700 -0.132 0.000 0.961 48 E HN 0.624 nan 8.360 nan 0.000 0.459 49 G N 4.218 112.326 108.800 -1.153 0.000 2.168 49 G HA2 -0.370 3.590 3.960 0.000 0.000 0.263 49 G HA3 -0.370 3.590 3.960 0.000 0.000 0.263 49 G C 0.940 175.648 174.900 -0.320 0.000 0.977 49 G CA 0.907 45.603 45.100 -0.673 0.000 0.659 49 G HN 0.540 nan 8.290 nan 0.000 0.533 50 K N -0.821 119.412 120.400 -0.279 0.000 2.308 50 K HA 0.371 4.691 4.320 0.000 0.000 0.197 50 K C 1.258 177.896 176.600 0.064 0.000 1.049 50 K CA 0.017 56.262 56.287 -0.071 0.000 0.991 50 K CB 0.322 32.773 32.500 -0.082 0.000 0.836 50 K HN 0.388 nan 8.250 nan 0.000 0.500 51 L N 1.021 122.358 121.223 0.190 0.000 2.418 51 L HA 0.080 4.420 4.340 0.000 0.000 0.265 51 L C 1.210 178.258 176.870 0.297 0.000 1.143 51 L CA -0.498 54.514 54.840 0.287 0.000 0.809 51 L CB 0.553 42.799 42.059 0.312 0.000 1.124 51 L HN 0.333 nan 8.230 nan 0.000 0.456 52 W N 2.559 123.890 121.300 0.052 0.000 2.421 52 W HA -0.162 4.498 4.660 0.000 0.000 0.270 52 W C 1.848 178.342 176.519 -0.043 0.000 1.233 52 W CA 1.101 58.442 57.345 -0.007 0.000 1.226 52 W CB 0.171 29.609 29.460 -0.036 0.000 1.121 52 W HN 0.749 nan 8.180 nan 0.000 0.579 53 K N -0.088 120.334 120.400 0.036 0.000 2.152 53 K HA -0.239 4.081 4.320 0.000 0.000 0.206 53 K C 1.486 177.863 176.600 -0.372 0.000 1.048 53 K CA 2.045 58.228 56.287 -0.174 0.000 0.933 53 K CB -0.249 32.125 32.500 -0.210 0.000 0.721 53 K HN 0.245 nan 8.250 nan 0.000 0.447 54 H N 0.410 119.367 119.070 -0.187 0.000 2.284 54 H HA 0.030 4.586 4.556 0.000 0.000 0.314 54 H C 1.742 176.757 175.328 -0.521 0.000 1.058 54 H CA 1.431 57.329 56.048 -0.250 0.000 1.394 54 H CB -0.227 29.453 29.762 -0.137 0.000 1.431 54 H HN 0.236 nan 8.280 nan 0.000 0.537 55 I N 0.346 120.737 120.570 -0.298 0.000 3.493 55 I HA -0.022 4.148 4.170 0.000 0.000 0.311 55 I C 1.640 177.338 176.117 -0.697 0.000 1.210 55 I CA 0.864 61.898 61.300 -0.444 0.000 1.210 55 I CB -0.147 37.780 38.000 -0.122 0.000 0.993 55 I HN 0.136 nan 8.210 nan 0.000 0.539 56 K N 1.801 121.645 120.400 -0.927 0.000 2.076 56 K HA -0.189 4.131 4.320 0.000 0.000 0.204 56 K C 2.140 178.512 176.600 -0.381 0.000 1.051 56 K CA 1.474 57.147 56.287 -1.024 0.000 0.949 56 K CB -0.202 31.753 32.500 -0.909 0.000 0.726 56 K HN 0.714 nan 8.250 nan 0.000 0.443 57 H N 0.394 119.354 119.070 -0.183 0.000 2.520 57 H HA -0.089 4.467 4.556 0.000 0.000 0.295 57 H C 0.851 176.133 175.328 -0.075 0.000 1.096 57 H CA 1.339 57.330 56.048 -0.094 0.000 1.249 57 H CB -0.444 29.270 29.762 -0.079 0.000 1.365 57 H HN 0.180 nan 8.280 nan 0.000 0.556 58 K N -0.452 120.119 120.400 0.286 0.000 2.487 58 K HA 0.014 4.334 4.320 0.000 0.000 0.192 58 K C 0.016 176.373 176.600 -0.405 0.000 1.027 58 K CA 0.650 56.892 56.287 -0.074 0.000 1.054 58 K CB 0.296 32.620 32.500 -0.292 0.000 0.824 58 K HN 0.449 nan 8.250 nan 0.000 0.510 59 Y N -0.991 119.303 120.300 -0.010 0.000 2.563 59 Y HA 0.184 4.734 4.550 0.000 0.000 0.273 59 Y C -0.082 175.847 175.900 0.049 0.000 1.034 59 Y CA -0.980 57.143 58.100 0.038 0.000 1.217 59 Y CB 0.242 38.760 38.460 0.096 0.000 1.380 59 Y HN -0.130 nan 8.280 nan 0.000 0.568 60 E N 2.159 122.477 120.200 0.197 0.000 1.861 60 E HA 0.533 4.883 4.350 0.000 0.000 0.263 60 E C 0.724 177.375 176.600 0.085 0.000 1.137 60 E CA 0.637 57.117 56.400 0.133 0.000 0.944 60 E CB -0.226 29.530 29.700 0.092 0.000 1.092 60 E HN 0.353 nan 8.360 nan 0.000 0.420 61 A N 3.214 126.081 122.820 0.079 0.000 3.141 61 A HA -0.149 4.171 4.320 0.000 0.000 0.242 61 A C 0.433 178.035 177.584 0.030 0.000 1.313 61 A CA 0.823 52.889 52.037 0.049 0.000 1.060 61 A CB -1.914 17.109 19.000 0.038 0.000 1.153 61 A HN 0.378 nan 8.150 nan 0.000 0.847 62 S N -0.312 115.405 115.700 0.030 0.000 2.407 62 S HA 0.543 5.013 4.470 0.000 0.000 0.166 62 S C -0.611 173.983 174.600 -0.010 0.000 1.445 62 S CA 0.378 58.576 58.200 -0.002 0.000 1.260 62 S CB 0.511 63.695 63.200 -0.027 0.000 1.401 62 S HN 0.801 nan 8.310 nan 0.000 0.379 63 E N 1.679 121.886 120.200 0.011 0.000 2.431 63 E HA 0.338 4.688 4.350 0.000 0.000 0.287 63 E C -1.077 175.538 176.600 0.025 0.000 1.032 63 E CA -0.327 56.081 56.400 0.014 0.000 0.839 63 E CB 1.297 31.017 29.700 0.034 0.000 1.218 63 E HN 0.333 nan 8.360 nan 0.000 0.424 64 E N 0.000 120.211 120.200 0.019 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.412 56.400 0.020 0.000 0.976 64 E CB 0.000 29.718 29.700 0.030 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440